4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid

C15H16O3 — CID 5316894

IUPAC4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid
SMILESCC(C)=CC(=O)/C=C(\C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H16O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h4-9H,1-3H3,(H,17,18)/b11-9+
InChIKeyYDSABZMFSRCMEP-PKNBQFBNSA-N
MW244.29 g/mol
LogP3.32
Rot. Bonds4

About 4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid

4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid (PubChem CID 5316894) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid
PubChem CID5316894
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid
SMILESCC(C)=CC(=O)/C=C(\C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H16O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h4-9H,1-3H3,(H,17,18)/b11-9+
InChIKeyYDSABZMFSRCMEP-PKNBQFBNSA-N
XLogP3.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid?
The IUPAC name of 4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid (CID 5316894) is 4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid?
The canonical SMILES for 4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid is CC(C)=CC(=O)/C=C(\C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid?
The InChIKey is YDSABZMFSRCMEP-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H16O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h4-9H,1-3H3,(H,17,18)/b11-9+.
What are the key properties of 4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid?
4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid is sourced from PubChem (CID 5316894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).